Papers

Simulating microstructure evolution requires quantum-mechanical accuracy and mesoscopic reach in length and time scales, a combination that no current method achieves. Classical phase-field models provide this reach, but their accuracy is limited by phenomenological free energies and mobilities. Here we develop a framework for learning ab initio phase-field models, where the mesoscopic equation is not postulated but derived from a Mori-Zwanzig projection of molecular dynamics onto species-density fields under explicit assumptions. The nonlocal free energy and mobility left unspecified by this equation are parametrized by neural networks and learned from short molecular dynamics trajectories generated with machine-learning interatomic potentials of ab initio accuracy. We demonstrate the framework on an iron-boron melt and on hydrogen-helium mixtures under planetary conditions. For iron-boron, the model shows that the melt at the FeB$_4$ composition is spinodally unstable at ambient pressure but stabilized at 10 GPa, offering a thermodynamic rationale for why FeB$_4$ has been synthesized only under high pressure. For hydrogen-helium, the model predicts the immiscibility boundary and captures droplet nucleation and growth in helium-rain simulations of a column corresponding to 2.2 million atoms, far beyond the scale of atomistic modeling at comparable accuracy. Trained across compositions and conditions, such models could provide a mesoscopic counterpart to ab initio molecular dynamics.

Generalization in large language models (LLMs) is the ability to produce consistent and semantically stable outputs when the same input is expressed in different ways. Existing work typically evaluates generalization through aggregate accuracy on a single prompt format, task, or set of variations, which conflates robustness with overall benchmark performance. In this work, we show generalization evaluation at the level of individual examples, across multiple input variants, and across different aspects of model behavior, focusing on variability rather than reducing performance to a score that can be improved through narrow training or other ways that obfuscate generalization evaluation. Following this view, we introduce the Stability-Aware Generalization Objective (SAGO), a framework that measures how much model behavior changes for the same input under different variations and benchmarks, capturing variability across several dimensions including generation consistency, internal activations, confidence, and response mirroring. We show that many commonly used models exhibit statistically significant and consistent generalization instability: no model generalizes uniformly, behavioral axes capture independent failure modes, and cross-dataset variation can reverse model rankings.

Prescribing the speed of gradient flow on the risk itself, by the dynamics $\dot w=-u(E(w))\nabla E(w)/\abs{\nabla E(w)}^{2}$, makes the risk $e(t)=E(w(t))$ obey $\dot e=-u(e)$ exactly, whatever the landscape~$E$; the time needed to reach zero risk from $e_0$ is $\int_0^{e_0}\dd e/u(e)$. Minimizing this time alone is ill posed, and we study the regularized problem $\inf\{\int_0^{e_0}(\tfrac\lambda2\abs{u'}^{2}+1/u)\,\dd e:\ u\in H^{1}(0,e_0),\ u\ge0,\ u(0)=0\}$, $\lambda>0$. We prove that the minimizer exists, is unique, and is a linearly scaled cycloid, and we show that the optimal rate behaves like $u^{*}(e)\sim(9/(2\lambda))^{1/3}e^{2/3}$ near zero risk: the exponent $2/3$ is the one found in \cite{betti2026holder} by a power-law ansatz, and it lies in the Hölder window $(\tfrac12,1)$ where the arrival is in finite time with vanishing weight speed. The proof follows the classical route: existence by the direct method, uniqueness by strict convexity, positivity of the minimizer away from the origin, and the explicit integration of the Euler-Lagrange equation.

Train-validation separation is the evolving difference between performance on observed training examples and a finite held-out validation set. We propose a dynamic structural account of how this gap develops during adaptation of pretrained models: continued fitting can shift update demand from broadly reusable support toward narrower support with weaker held-out transfer. A conditional local model links this shift to increasing heterogeneity in gradient allocation and train-validation separation. Fixed training probes make this structural evolution observable without validation examples entering the readouts; held-out performance is used separately to evaluate its relation to the gap. In a constructed hierarchy implemented with a residual multilayer perceptron (ResMLP), increasing the target share of example-private features from $p=.3$ to $.5$ to $.7$, while preserving the relative mixture $1{:}2{:}3{:}4$ among the four shared feature levels, increases the final mean accuracy gap from $.185$ to $.331$ to $.527$ across five runs per condition. Masked-input losses measured separately on training and validation examples expose the corresponding transfer asymmetry. The natural language processing (NLP) analysis uses 10-epoch runs of RoBERTa, DeBERTa, and Qwen on six datasets (90 runs): the training-probe-weighted within-class and overall dispersion readouts each have positive raw and smoothed level correlations with the accuracy gap in all 90 runs. Raw changes paired at approximately one-epoch intervals remain positively associated in 86/90 and 87/90 runs, respectively. A 40-epoch ResNet-18 study tests both readouts on three vision datasets. Together, controlled simulation, NLP, and vision support the dynamic structural account across settings, with real-model evidence testing its observable predictions under the specified monitors.

Reinforcement learning (RL) algorithms frequently compare probability distributions, such as state visitation distributions induced by policies and experts, action distributions from learned policies and offline datasets, or transition distributions from learned models and environments. However, commonly used divergences may become ineffective when these distributions overlap weakly, which is frequently encountered in imitation learning, offline RL, and deployment under distribution shift. Optimal transport (OT) offers an alternative by measuring the cost of moving probability mass from one distribution to another under a ground cost that encodes task geometry. This survey covers how OT is used inside RL objectives and algorithms. For each method, we identify: the role OT plays, the distributions compared, the OT formulation used, and the treatment of temporal structure. Beyond categorising existing methods, we discuss the motivations behind different OT choices, practical considerations such as cost design and computational challenges, and highlight open problems including scalable trajectory-level transport, principled handling of mass mismatch, and theoretical analysis for OT-regularised RL.

Trajectory crossing remains a critical bottleneck in Flow Matching (FM), and previous works typically view these crossings from a theoretical optimization perspective causing velocity averaging. They attempt to address it indirectly by post-hoc distillation or endpoint coupling, without explicitly regulating the intermediate trajectories. In this paper, we introduce a new network learning perspective: crossing points inherently induce large local Lipschitz constants in the target velocity field, leading to two drawbacks. First, high Lipschitz constants correspond to high-frequency signals in the velocity field that neural networks struggle to fit due to spectral bias. Second, they also imply drastic velocity variations, leading to severe numerical integration errors in few-step inference. To alleviate this, we propose CoFlow, a framework that introduces the contrastive learning paradigm into FM to explicitly repel trajectories during training, thereby lowering the local Lipschitz constants of the velocity field. Specifically, we formulate CoFlow from a Stochastic Differential Equation (SDE) perspective by injecting a repulsive drift term. This drift actively guides the forward process of positive samples away from negative trajectories, effectively reducing the local Lipschitz constant. Furthermore, we derive an equivalent stochastic interpolant formulation from this SDE, providing a simple and tractable design space to control the influence of negative samples. Extensive experiments on ImageNet 256x256 demonstrate that CoFlow significantly reduces FID compared to standard FM in few-step inference (e.g., 20 steps), with no added training overhead. The code can be accessed at: https://github.com/HKUST-LongGroup/CoFlow

Among on-policy deep reinforcement learning methods, Proximal Policy Optimization (PPO) has become the de facto standard, due to its consistently strong empirical performance across diverse application domains. However, on-policy methods are inherently sample inefficient: fresh data collected under the current policy is used for just a few updates before being discarded. Off-policy methods avoid this inefficiency via experience replay, achieving notable sample efficiency gains, but at the cost of training instabilities or extensive tuning. This motivated the rise of hybrid strategies that augment PPO with off-policy data reuse. Existing sample-reuse variants of PPO demonstrated improved sample efficiency over vanilla PPO, yet a systematic study of when reuse helps, in which scenarios, and to what extent remains missing. In this work, we study the effectiveness of sample reuse in PPO by instantiating two variants within a multiple importance weighting framework. Both retain the core PPO mechanics, reusing only samples from a window of recent iterations, thereby isolating the effect of data reuse from other factors. The variants, termed wPPO-U and wPPO-BH, employ vanilla importance weights or balance-heuristic-corrected ones, respectively. For both, we derive policy improvement lower bounds providing theoretical grounding for their respective losses. We use them to empirically study when and how data reuse improves sample efficiency or final performance of PPO across continuous control tasks.

Muon improves large-scale training by applying a spectral-norm steepest-descent update to matrix parameters, but practical models also contain parameter blocks that do not fit dense-matrix geometry. One important case is the tied vocabulary table, which appears in language models and other token generators and can receive multiple structurally different gradient sources, from sparse input lookups to dense output-classifier updates. In the reference recipe these blocks are handed to an auxiliary AdamW optimizer, which restores second-moment state and updates the aliased table as a generic tensor. We propose AF-Muon, an AdamW-free extension of Muon that keeps the Muon matrix update for hidden weight matrices while using a support-aware finite-cap linear minimization oracle for tied vocabulary tables and an RMS-normalized update for one-dimensional auxiliary parameters. AF-Muon therefore trains every parameter class with a single first-moment buffer and no second-moment state, saving around 20% optimizer-state memory relative to Hybrid Muon in our benchmark. Across nine tied-token settings - decoder-only language models from 124M to 1B parameters, a fully shared T5-style encoder-decoder, and ImageGPT-style image-token, protein, and sparse-MoE variants, spanning text, image, and protein-sequence data - AF-Muon improves mean validation loss and perplexity over both Hybrid Muon and a SCION-style Sign endpoint. Long-horizon runs and hyperparameter sensitivity studies confirm the gain is robust, and identical-momentum diagnostics attribute it to the finite cap, which preserves more within-row magnitude than Sign while bounding the coordinate concentration of row-RMS. These results identify tied vocabulary tables as a distinct optimizer geometry and yield a robust AdamW-free Muon variant across models, modalities, and architectures, with about 1% step-time overhead in matched training.

Reliable uncertainty quantification is essential for deploying deep learning models in high-stakes settings, where out-of-distribution and adversarial inputs can induce confident but unreliable predictions. Evidential Deep Learning provides efficient uncertainty estimates in a single forward pass, but can still assign high evidential strength to inputs that are poorly supported by the learned representation, such as adversarial inputs. We introduce CLEAR, a lightweight, task-agnostic post-hoc method that improves evidential robustness without retraining or altering the base prediction. Using held-out calibration data, CLEAR characterises the group-conditioned geometry of the model's latent space. At inference, it efficiently generates perturbation views directly in the latent space and measures their conflict relative to the calibrated geometry of the predicted group. High latent conflict indicates unsupported evidence, which CLEAR uses to selectively reduce evidential strength while retaining evidence for latent-consistent inputs. On ImageNet$\rightarrow$CUB, CLEAR improves OOD and adversarial AUROC by $+8.29$ and $+5.01$ while running 17.4$\times$ faster than competing post-hoc methods while preserving predictive performance across classification, regression, and object detection benchmarks.

Peptide sequence governs both the structures formed through supramolecular assembly and the dynamics by which they emerge, but predicting either requires resolving slow collective processes among many interacting molecules. Molecular dynamics (MD) provides microscopic insight into these processes, yet the long timescales of assembly and the vast peptide sequence space make systematic exploration computationally demanding. We introduce SupraTITO, a transferable generative molecular dynamics (GenMD) framework for supramolecular systems, demonstrated through peptide self-assembly. SupraTITO learns transferable implicit transfer operators (TITO) conditioned on peptide sequence, molecular topology, and periodic geometry, allowing configurations to be propagated over physical intervals much longer than an MD integration step. On a comprehensive dipeptide benchmark, SupraTITO generalizes to held-out sequences and reproduces sequence-dependent structures and dynamics while maintaining molecular integrity over long rollouts. Compared with direct ensemble prediction trained on the same trajectory data, SupraTITO more accurately reproduces assembly structures while also resolving their temporal evolution. The learned dynamics generalize across peptide concentrations, including dilute conditions not represented during training. These results extend transferable GenMD to collective dynamics in periodic supramolecular systems and provide a foundation for modeling related processes beyond peptide assembly.

Attributing model behavior to synthetic training data requires knowing what produced each training item before estimating what that item caused. A waveform-label pair does not preserve this knowledge. We propose a generation-provenance substrate in which a synthetic research object binds source specification, generated content, waveform, target, fact requirements, quality signals, review lineage, and immutable manifest identity. Producer and selection mechanism determine evidentiary meaning; storage location and variable name do not. We audit this substrate in a private Japanese care-handoff pipeline. A 113-asset review population contains 1.552 hours of synthetic speech across six scenario families; all items have linked audio, transcripts, candidate notes, and fact checklists, but human evidence is selective and source-specific. Two faithful-only manifests are scenario-seed-disjoint and immutably versioned, while exact upstream attribution remains blocked by floating generator aliases, missing per-clip TTS and code stamps, and an unversioned checking prompt. We argue that generation provenance is necessary but not sufficient for behavior attribution: it defines the candidate causal graph and audit units, whereas contributive attribution still requires frozen training runs and intervention or influence evidence. The paper contributes a compact provenance contract, an audit protocol, and a bounded case study for synthetic-data attribution; controlled research access may be offered, but we do not claim causal training-data attribution, clinical validity, or unrestricted public release.

We study causal logistic bandits with counterfactual fairness constraints. The causal structure is given through known factual and counterfactual feature maps that share an unknown logistic reward parameter, but the learner observes only factual rewards. Consequently, the directions determining counterfactual feasibility need not be identifiable from the available feedback. The closest prior analyses either omit a coverage condition or impose a comparatively strong one, and do not establish matching lower bounds. We first show that some coverage condition is necessary: without a coverage-type restriction, factually indistinguishable environments with different optimal fair actions force $\Omega(T)$ expected joint loss. Under a weaker full-rank condition on the factual covariance pooled across actions, we identify a target-specific information scale $V_\star$ that measures the difficulty of estimating rewards and counterfactual effects from factual feedback. We construct worst-case families satisfying this condition on which every policy incurs expected joint loss $\Omega\left(\left[V_\star\min\{\log K,d\}\right]^{1/3}T^{2/3}\right)$. We also give an explore–then–exploit procedure tuned using $V_\star$ and an adaptive algorithm that does not require its value. Both algorithms achieve $\max\{R_T,V_T\}=\widetilde{O}\left(\left[V_\star\min\{\log K,d\}\right]^{1/3}T^{2/3}+\kappa d/\sigma_0^2\right)$, where $R_T$ is regret relative to the best fair action and $V_T$ denotes the cumulative stage-wise positive violations. Thus the upper and lower bounds match in their leading dependence on $T$, $V_\star$, and $\min\{\log K,d\}$, up to logarithmic factors.

A user's movie, news, and dialogue histories differ in their native actions and outputs, yet each interaction supplies evidence that can update user memory. We study whether these histories can train one reusable update mechanism. An action-on-item schema pairs a mapped interaction role with a content embedding, allowing shared update parameters to operate on separate user states. We establish invariance to native relabeling, bounded state changes under item-embedding perturbations, and a pooled-training bound under explicit compatibility conditions. The Multi-Timescale State Hypothesis (MTSH) specifies how this evidence enters, persists, and is consumed; PerTIDE implements it with action gating, three state-space traces, fusion, and command-conditioned readout. On PENS, the same history encoder supports both next-news prediction and personalized headline generation. In a controlled PENS-to-MovieLens experiment, a frozen source-trained core exceeds an identically structured random core by 15.23 MRR points after fitting the same target consumer. On MIND, PerTIDE retains a 4.12-point MRR advantage over a same-input three-branch state-space control. Action, readout, and trace interventions identify complementary contributions to these gains. Together, the theory and experiments support learning history updates across compatible sources and reusing them through predictive and generative consumers.

World models allow agents to plan in latent space by choosing a sequence of actions that most reduces the distance to a given goal state. Thus, planning can benefit from latent representations whose distances mirror commute-times in the environment. The spectral embedding space of the graph Laplacian provides such a representation, if it obeys a specific eigenvalue-dependent scaling. Unfortunately, instantiating the graph Laplacian is intractable in large, continuous environments. Self-supervised learning offers a natural route to such commute-time-preserving embeddings at scale. However, here we show that existing methods, which commonly encourage isotropic representations to prevent representational collapse, tend to degrade the "correct" eigenvalue-dependent scaling, leading to an inaccurate representation of commute times. To address this problem, we introduce Commute-Time-Preserving World Models (CTWMs), combining a latent displacement predictor and a log-determinant regularizer that prevents collapse, which provably recover the correctly scaled Laplacian representation under reversible deterministic dynamics and at the predictor's fixed point. In numerical simulations, CTWM matches or outperforms LeWM, a task-agnostic baseline, on several complex, continuous goal-reaching benchmarks, while using half the parameters.

Understanding a nonlinear dynamical system from time series requires not only reproducing its trajectories, but also identifying a simple representation that preserves its essential dynamical structure. Almost-linear recurrent neural networks (AL-RNNs) are piecewise-linear RNNs in which only a subset of units use ReLU nonlinearities, so that nonlinear capacity is explicitly controlled by the number of ReLU units. Their activation patterns define linear regions, represented as symbols, whose observed transitions form a symbolic transition graph. However, directly training AL-RNNs with few ReLU units to realize minimal dynamical representations can be unreliable. We ask whether an AL-RNN with more ReLU units can instead be trained first and systematically reduced to a minimal dynamical representation. We introduce a fixed-point-guided hierarchical reduction procedure that progressively linearizes selected ReLU units, merging neighboring linear regions and graph nodes while preserving distinct symbols containing fixed points (FPs). The resulting reduction tree defines a hierarchy of progressively simpler candidates. Each reduced candidate is initialized from the parent parameters and retrained under guidance from the parent dynamics. We also prove that reproducing $Q$ distinct fixed points requires at least $Q$ FP-containing symbols, providing a certificate of symbol-level minimality when this bound is attained. On the 3-scroll Chua system, direct training with the theoretical minimum of three ReLU units achieves high-fidelity minimal realizations in only 20% of seeds, whereas our learn-reduce-retrain strategy increases the seed-macro success rate to approximately 71% at the same final nonlinear capacity. These results show that redundant nonlinear capacity can serve as a scaffold for discovering and realizing minimal dynamical representations.

Multilayer networks allow the modeling of interactions between the same entities across different contexts, such as temporal observations, varying settings, or interactions of different types. The goal of community detection in multilayer networks is to identify groups of nodes exhibiting similar connectivity patterns, which may vary across layers. We propose a method based on a joint nonnegative symmetric matrix trifactorization for community detection in multilayer networks, where each graph is approximated by a nonnegative symmetric matrix trifactorization. Our approach enforces constraints on the factor matrices so that communities are disjoint and shared across layers, while allowing each layer to have its own connectivity patterns and node degrees. This flexibility enables the model to capture both local and global structural variations across layers. We also develop an algorithm to efficiently solve this problem. We evaluate multilayer community detection methods using the multilayer degree-corrected stochastic block model (MDCBM), a flexible framework for generating realistic multilayer graphs with heterogeneous degrees and varying connectivity patterns. Experiments show that our method reliably detects communities across diverse regimes, whereas existing state-of-the-art approaches are often limited by restrictive structural assumptions.

Stable port-Hamiltonian neural networks certify asymptotic stability by construction. Yet, their Hamiltonian is a global Lyapunov function with a single global minimum, so they can represent only dynamic systems with one attractor. We demonstrate that this excludes even simple systems with energy landscapes forming a double well, and we overcome the restriction by parametrising the Hamiltonian as a product of Bregman divergences generated by one input-convex network. We prove that the resulting model is locally Lyapunov stable, that the coexistence of stable equilibria forces additional non-asymptotically-stable equilibria to exist, that all equilibria lie in a bounded region, and under a hyperbolicity assumption that almost-everywhere stability holds. On three systems our approach is able to recover the energy surface characteristics and improve the convergence speed by 1.8$\times$-8.5$\times$.

We introduce a new framework for one-step generative modelling on finite state spaces. To extend drifting beyond continuous domains, we use discrete Wasserstein geometry to define a target-relative KL gradient flow over the transitions of a reversible Markov kernel. We realize this probability flow at the particle level through Markov jumps and amortize the resulting transport updates into a latent-conditioned generator, so that the iterative dynamics are required only during training while inference remains one-step. In a controlled setting where the underlying distributions and transport dynamics can be computed exactly, we verify KL dissipation, consistency between the particle dynamics and the probability flow, and the predicted numerical scaling. We further show that a finite-capacity neural generator can track these exact transport targets while retaining one-step generation. These results validate the basic construction and provide a foundation for scaling Discrete Drifting to structured discrete data.

When developers change one component of an agent, such as its controller, a learned model or its verifier, they usually judge the change by an aggregate task score. That score cannot tell whether improvement was attainable, which component lost value, or what the agent's own checks certify. We introduce a claim-specific verification audit for modular agents that plan, act, check and refine. Instead of scoring the agent, the audit scores the evidence: each conclusion is recorded with the evidence behind it, one of four verdicts (supported, unsupported, unresolved or not evaluated) and the boundary within which it holds. Three tools supply that evidence. Oracle policies measure attainable improvement under an explicitly stated action set, so that a low value can be traced to the evaluation rather than to the environment. Replacing one component at a time with a perfect counterpart locates lost value, with null results read as unresolved whenever a downstream component could mask them. A separate test asks whether the verifier's score identifies the quantity it is read as bounding. Applied to a constrained portfolio-allocation agent in a synthetic market with known hidden regimes, the audit shows that the value of perfect regime information depends on the action set used to measure it, that the scenario generator discards most of the regime signal while better local fidelity does not improve decisions, and that the runtime verifier can be bypassed with no visible change in outcomes. The contribution is the protocol and the evidential distinctions it enforces; the empirical findings are specific to the agent and environment studied.

Reinforcement learning offers the prospect of a reusable sequential decision-making mechanism for spacecraft trajectory design, motivating policy interfaces that connect learned decisions to the underlying maneuver geometry. This paper develops Reachability Analysis-Informed Reinforcement Learning (RARL) for deterministic multi-impulse interplanetary transfers, placing intermediate waypoint selection at the center of the learned decision process. Local first-order reachability maps bounded velocity perturbations into an ellipsoidal set of next-node positions, within which the policy selects its waypoint. Lambert reconstruction then determines the corresponding maneuver to reach this selected waypoint along a dynamically consistent ballistic arc, coupling learned transfer-geometry selection with classical astrodynamics. A terminal two-impulse reconstruction completes the rendezvous, supported by a linear maneuver-demand assessment used for reward shaping. Numerical studies characterize this interface on a two-body Earth-Mars benchmark. Across three independent training runs, RARL achieves a mean maneuver cost of 10.23 km/s, 1.72% above a validated local sequential convex programming reference. Training over dispersed initial states extends policy reuse across a departure family with fixed target state and transfer duration. Each of the three independently trained multi-state policies completes all 10,000 held-out Monte Carlo departures without impulse-cap violations, compared with a mean feasibility rate of 6.49% for single-state policies. This broader sampled feasibility is accompanied by a 0.61% increase in mean nominal maneuver cost, without further training across departures. These results demonstrate that a reachability-informed decision interface supports benchmark-quality trajectory construction and policy reuse across dispersed departure conditions.

We study the classical single-machine scheduling problem of minimizing the sum of completion times of jobs in a non-clairvoyant setting, where the processing time of each job remains unknown until its completion. This is a hard problem for which no constant competitive algorithm is possible. Inspired by robust optimization and learning-augmented algorithms, we introduce a novel robustness framework that leverages structural information provided by a classification model to overcome this limitation. Specifically, we assume that jobs are partitioned into classes and we have access to the confusion matrix of the classifier, whose entry $(k,\ell)$ indicates the number of jobs predicted to belong to class~$k$ but that actually belong to class~$\ell$. In this manner, we are able to characterize uncertainty as a set of permutations within each predicted class, rather than as a collection of discrete numerical scenarios, avoiding the computational difficulty of classical robust metrics, such as Min-Max and Min-Max Regret. In addition to these worst-case metrics, we also consider the expected objective over all scenarios. We first propose an optimal non-adaptive strategy that is oblivious with respect to all three robust criteria. We then investigate adaptive and randomized algorithms, showing that they can outperform the optimal non-adaptive strategy when the matrix exhibits particular structural properties.

We introduce the Clifford Sheaf Neural Network (CSNN), an equivariant sheaf neural network for geometric graphs that places a Clifford algebra on each stalk of a cellular sheaf and transports multivector features along edges. The canonical choice of restriction map for sheaves with algebra-valued stalks is algebra homomorphism. Adding the constraint of equivariance, the naive choice becomes versor conjugation. However, versor conjugation is expressively weak, so we drop algebra homomorphism and arrive at the K-term sandwich. The resulting sheaf Laplacian is positive semidefinite by construction, needs no versor constraint, and still mixes grades. Our main contribution characterizes the resulting family of restriction maps along three axes: which grades a map couples, how much of the endomorphism space it reaches, and how well it is conditioned. The K-term sandwich spans half of the endomorphism space, and in Cl(3, 0, 0) it corresponds to the maps that commute with the central pseudoscalar. The number of terms controls expressivity. CSNN is the reversion member, a first-order model by construction and the grade-mixing corner of this family, developed as a sheaf construction for graph-level equivariant regression.

Model collapse arises when generative models are trained on synthetic data produced by earlier models. The phenomenon has attracted considerable attention because of its societal and technical implications. However, previous studies have reached seemingly contradictory conclusions: replacing real data with synthetic data causes collapse (Shumailov et al.), yet accumulating real data alongside synthetic data can prevent it. For diffusion models, we study an intermediate regime typical of finite-budget pipelines: all past datasets and the real data are kept, but each new model is trained on a fixed-size sample from this growing pool, so the real fraction vanishes without any data being removed. Experiments on a 2D spiral dataset as well as the image benchmarks (MNIST, Fashion-MNIST, and CIFAR-10) show that replacement protocol degrades dataset rapidly as in the literature, whereas the fixed budget degrades only partially, sparing some features. A linear-response model of the multi-generational parameter dynamics, analyzed by stochastic recursion, confirms that the two protocols differ: some features will be fragile and lost within a few generations for both protocols, while some will be robust and preserved over practically unbounded horizons under the fixed budget protocol.

Evaluating candidate architectures in neural architecture search (NAS) faces an inherent trade-off: on the one hand, reliable performance labels are limited because training and evaluating architectures is costly; on the other hand, zero-cost proxies (ZCPs) are cheap to compute at large scale but can be noisy. Yet, how to effectively combine these two sources of supervision remains unclear. In this paper, we propose PPNAS, a novel prediction-powered inference (PPI) approach for NAS. PPNAS fuses (1) a small set of architectures with observed performance labels and (2) a large set of architectures with ZCP information. To combine these two sources of supervision, PPNAS exploits the ordinal information provided by ZCPs to construct additional pairwise ranking supervision, while PPI debiases systematic discrepancies between ZCP-based and true performance rankings. We evaluate PPNAS in end-to-end predictor-based NAS, where it achieves state-of-the-art under limited evaluation budgets. To the best of our knowledge, PPNAS is the first prediction-powered approach for label-efficient NAS.

Generative models have made rapid progress in ordered crystal structure prediction, yet many functional materials are intrinsically disordered, with substitutional mixing, vacancies, or interstitial species controlling their properties. Existing crystal generators either assume deterministic site occupations or require site-level disorder annotations, which are often unavailable when the chemical formula is the primary input. We formulate disordered crystal structure prediction through an Occupancy Distribution Matrix (ODM), a continuous site-by-species representation that unifies ordered crystals, solid solutions, vacancy disorder, and interstitial occupancy. A valid ODM must satisfy coupled site-wise occupancy, mass-conservation, and non-negativity constraints, placing each sample on a formula-dependent transportation polytope. We propose Entropic Polytope Flow (EP-Flow), a marginal-constrained flow matching framework that canonicalizes heterogeneous polytopes into a shared double-centered space, learns a marginal-preserving flow, and recovers feasible occupancies through a Sinkhorn inverse map. By jointly generating occupancies, fractional coordinates, and lattice parameters, EP-Flow achieves state-of-the-art performance on formula-conditioned disordered CSP benchmarks derived from COD and MPDS, substantially outperforming adapted ordered-crystal generators. Analyses further show that EP-Flow recovers sparse and chemically meaningful local disorder patterns rather than merely matching global composition statistics.

Most current grasp synthesis systems are trained offline and remain fixed during deployment. While this works well when deployment conditions resemble the training data, performance can degrade when robots encounter conditions they have not seen before, such as unfamiliar objects. In this work, we present a continual-learning framework for single-view 6-DoF grasp synthesis for a parallel-jaw gripper in cluttered scenes. Rather than finetuning a large parametric model, our method adapts through memory in a learned embedding space: grasp outcomes update future grasp scores, while optional user demonstrations are recalled and transferred to new scenes as additional candidate grasps. We evaluate our method in simulation and in extensive real-world experiments comprising over 1500 grasp trials. We show that our method matches the performance of existing 6-DoF grasping baselines even before adaptation, improves online on unseen objects from categories absent or underrepresented during training, and supports long-horizon continual learning with limited forgetting. In real-world experiments, our method reaches over 90% success rates on several challenging object categories after only 50 online grasp attempts. Videos and code at https://giuschio.github.io/cl_grasping/.

Model validation estimates the performance of a complete learning procedure on new data. However, an invalid split can produce an optimistic and stable result. This tutorial reviews hold-out validation, train/validation/test designs, repeated random subsampling, k-fold and repeated stratified cross-validation, leave-one-out and leave-p-out schemes, group-aware validation, and nested group cross-validation. General machine-learning principles are linked to EEG epochs, paired-eye OCT images, repeated clinical measurements, and multicenter data. Eight controlled scenarios compare flawed and leakage-safe designs: seven use locked confusion matrices with auditable metrics, and one uses a reproducible repeated-study simulation. The scenarios cover global feature selection, normalization leakage, dependent records, center mixing, repeated test-set use, and estimator instability. Bias, variance, metric aggregation, uncertainty, and computational cost are also examined. A data-size matrix, a decision tree, and reporting checklists are provided. Reproducible MATLAB templates and scikit-learn counterparts are included. The results show that no validation method is universally best. The independent unit must match the intended deployment target. Every data-dependent operation must also exclude the observations used for performance estimation.

Personalization encoders compress evolving interaction histories into preference states used to rank items or condition text generation. A task head operating only on this state can miss useful evidence that remains in the frozen encoder's cached representations for individual timesteps. We study this recoverability gap and propose REPAIR, which compares cached representations with the current preference state in a compact learned coordinate space. It resolves corrective evidence over extended history, recent interactions, and localized bursts. It then selects which patterns at which timesteps contribute and adds their aggregate correction to the state before the task head. Encoder-host repair reuses representations from the existing forward computation without re-encoding the history. Across MovieLens, PENS, MIND, and Amazon Reviews 2023, training only REPAIR improves MRR and nDCG@10 for all twelve representative recommendation hosts while both encoder and task head remain frozen. Head-only finetuning of the same hosts yields smaller gains. For example, Mamba4Rec on MovieLens gains 3.96 MRR points, compared with 0.19 from head-only finetuning. Rank and temporal diagnostics support a compact, host-dependent corrective structure. In personalized generation, IMPerSumm improves the two reported weighted PerSEval variants, which assess responsiveness to user preference, by up to 25.23%. These results support post-compression state correction and distinguish the availability of preference evidence from its downstream use.

Bayesian Optimisation (BO) is a powerful framework for the optimisation of expensive black-box functions, but typically requires refitting a surrogate and maximising an acquisition function at every evaluation step. In-context approaches based on Prior-data Fitted Networks (PFNs) amortise part of this cost by pre-training transformers on functions drawn from synthetic priors. PFNs4BO amortises the surrogate but still relies on a numerically maximised acquisition function, while FIBO performs BO fully in-context by sampling optimiser locations from a learned density, which fixes the decision rule and admits no surrogate. Learned acquisition functions score a finite candidate set with a trained network, but, lacking a label for the query, learn the score by reinforcement learning on previously solved tasks. We propose IQS-BO, a PFN that learns the query decision by supervised learning on synthetic priors. In a single forward pass, IQS-BO predicts the probability that each candidate maximises the objective over the set, and we show that the minimiser of its objective is the posterior probability of this event. The model can be pre-trained without a surrogate for fully in-context BO, or take the predictions of a fixed probabilistic surrogate as additional input, amortising only the decision step. Our method proposes queries at a fraction of the cost of acquisition-based methods, while either matching or outperforming standard BO with Gaussian processes (GPs) and available in-context methods on synthetic and real-world benchmarks. Finally, we propose a mixture prior for pre-training PFNs which combines samples from GPs with functions exhibiting warped inputs, isolated narrow optima, or plateaus that are poorly modeled by stationary kernels common in GP surrogates. We show that pre-training on this prior can lead to improved optimisation performance.

Quadrupedal locomotion requires balancing conflicting objectives such as command tracking, stability, and energy efficiency, yet conventional reinforcement learning (RL) hardcodes these priorities into a fixed scalar reward at training time. We present PROMO (Preference-Conditioned Multi-Objective Reinforcement Learning), a semantic multi-objective approach that makes this trade-off an explicit runtime input to a single locomotion policy. PROMO conditions the policy on deployment facing preferences while keeping embodiment-specific locomotion priors fixed, thereby separating operator intent from reward shaping terms required for viable gait generation. Compared with fixed-objective controllers, multi-objective baselines, and independently trained specialists, PROMO achieves objective specialization and robustness from a single deployable policy. Across 100 sampled preferences in simulation, 67 behaviors are non-dominated under exact Pareto dominance, with a mean preference-objective correlation of 0.843, demonstrating broad Pareto coverage and predictable preference response. The same policy transfers zero-shot to a Unitree Go2, where preference changes alone reduce specific energy by up to 30.4%, position error by 38.7%, and peak body-attitude deviation by 59.0% relative to the balanced preference. These results establish preference-conditioned multi-objective RL as a practical runtime interface for adaptive legged locomotion, extending its role beyond offline Pareto-set construction. Open-source code and videos are available at https://amrmousa.com/promo/.